egrad

Introduction

This program enables the calculation of energies and gradients for a given number of xyz structures. With this, one can e.g. perform 2-dimensional scans of the PES and check whether EVB-QMDFF performs reasonable well in comparison with the reference method of choice offside the reaction path. The general handling is quite simple. Essentially the same keywords specifying the EVB-QMDFF surfaces as in evbopt are needed.

dE-EVB

Folder: egrad/norbornene_dE

Here, the EVB-QMDFF to be generated in one of the evbopt examples (evbopt/dE-EVB) is taken and benchmarked in practice. The